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10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 32 33 34 35 36 37 38 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 49 50 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 89 90 91 92 93 94 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 105 106 107 28 29 30 31 172 173 174 175 176 177 28 36 44 29 37 45 30 38 46 31 39 47 48 100 49 101 50 102 51 103 108 109 110 111 28 32 40 29 33 41 30 34 42 31 35 43 32 36 48 33 37 49 34 38 50 35 39 51 112 113 114 115 116 117 118 119 52 56 53 57 54 58 55 59 60 64 61 65 62 66 63 67 72 73 74 75 68 108 69 109 70 110 71 111 76 120 77 121 78 122 79 123 80 124 81 125 82 126 83 127 84 128 85 129 86 130 87 131 88 132 89 133 90 134 91 135 96 136 97 137 98 138 99 139 88 140 89 141 90 142 91 143 92 144 93 145 94 146 95 147 92 148 93 149 94 150 95 151 152 153 154 155 156 157 158 159 104 160 105 161 106 162 107 163 104 164 105 165 106 166 107 167 168 169 170 171 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 3 3 3 3 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 2 1 2 1 2 1 2 1 2 2 2 2 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 11.4906 21.4927 11.4906 11.4906 3.6108 6.6847 0.5369 13.2227 23.2247 13.2227 13.2227 14.9547 24.9568 14.9547 14.9547 13.2227 23.2247 13.2227 13.2227 12.3566 22.3587 12.3566 12.3566 14.0887 24.0908 14.0887 14.0887 12.3566 22.3587 12.3566 12.3566 13.2227 23.2247 13.2227 13.2227 14.0887 24.0908 14.0887 14.0887 11.4906 21.4927 11.4906 11.4906 13.2227 23.2247 13.2227 13.2227 14.9547 24.9568 14.9547 14.9547 11.4906 21.4927 11.4906 11.4906 10.6246 20.6266 10.6246 10.6246 14.0887 24.0908 12.3566 12.3566 12.3566 22.3587 14.0887 14.0887 10.6246 20.6266 10.6246 10.6246 15.8207 25.8228 15.8207 15.8207 9.7586 19.7606 9.7586 9.7586 14.0887 24.0908 12.3566 12.3566 12.3566 22.3587 14.0887 14.0887 9.7586 19.7606 9.7586 9.7586 13.2227 23.2247 13.2227 13.2227 16.6868 26.6888 16.6868 16.6868 15.8207 25.8228 15.8207 15.8207 16.6868 26.6888 16.6868 16.6868 12.3566 22.3587 12.3566 12.3566 13.2227 23.2247 13.2227 13.2227 14.6256 24.6277 14.6256 14.6256 10.6246 20.6266 10.6246 10.6246 14.6256 24.6277 11.8197 11.8197 11.8197 21.8218 14.6256 14.6256 10.6246 20.6266 10.6246 10.6246 15.8207 25.8228 15.8207 15.8207 9.2216 19.2237 9.2216 9.2216 14.6256 24.6277 11.8197 11.8197 11.8197 21.8218 14.6256 14.6256 9.2216 19.2237 9.2216 9.2216 13.2227 23.2247 13.2227 13.2227 17.2237 27.2258 17.2237 17.2237 15.8207 25.8228 15.8207 15.8207 17.2237 27.2258 17.2237 17.2237 4.1477 3.0739 7.2216 6.1477 1.0739 0 3.62 13.36 13.36 23.1 13.36 13.36 13.36 3.62 13.36 13.36 23.1 6.62 16.36 16.36 26.1 7.62 17.36 17.36 27.1 5.12 14.86 14.86 24.6 5.12 14.86 14.86 24.6 4.12 13.86 13.86 23.6 5.62 15.36 15.36 25.1 4.12 13.86 13.86 23.6 5.62 15.36 15.36 25.1 2.62 12.36 12.36 22.1 5.62 15.36 15.36 25.1 6.62 16.36 16.36 26.1 5.12 14.86 14.86 24.6 2.12 11.86 11.86 21.6 2.12 11.86 11.86 21.6 7.12 16.86 16.86 26.6 5.12 14.86 14.86 24.6 5.62 15.36 15.36 25.1 1.12 10.86 10.86 20.6 1.12 10.86 10.86 20.6 6.62 16.36 16.36 26.1 0.62 10.36 10.36 20.1 5.62 15.36 15.36 25.1 7.12 16.86 16.86 26.6 6.62 16.36 16.36 26.1 7.12 16.86 16.86 26.6 6.24 15.98 15.98 25.72 3.81 13.55 13.55 23.29 4.5 14.24 14.24 23.98 2.43 12.17 12.17 21.91 2.43 12.17 12.17 21.91 7.74 17.48 17.48 27.22 4.5 14.24 14.24 23.98 5.31 15.05 15.05 24.79 0.81 10.55 10.55 20.29 0.81 10.55 10.55 20.29 6.93 16.67 16.67 26.41 0 9.74 9.74 19.48 5.31 15.05 15.05 24.79 7.74 17.48 17.48 27.22 6.93 16.67 16.67 26.41 13.67 13.67 13.67 13.67 13.67 13.67 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 96 97 98 99 100 101 102 103 28 36 29 37 30 38 31 39 48 100 49 101 50 102 51 103 28 32 29 33 30 34 31 35 32 36 33 37 34 38 35 39 52 56 53 57 54 58 55 59 60 64 61 65 62 66 63 67 72 73 74 75 68 69 70 71 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 96 97 98 99 88 89 90 91 92 93 94 95 92 93 94 95 104 105 106 107 104 105 106 107 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 664 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FF8000000000000000000000000000000000000003C78F1E3000000000001FE00001E00000800000C08C19E043CC093081000B80735775400A2802031022008D8213864D808A0F2C09591842008608600C8C98F1888808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-oxo-1-phenyl-5-(2-pyridyl)-3-pyridyl]benzonitrile;trihydrate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-oxo-1-phenyl-5-(2-pyridinyl)-3-pyridinyl]benzonitrile;trihydrate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-oxo-1-phenyl-5-pyridin-2-ylpyridin-3-yl)benzonitrile;trihydrate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-oxo-1-phenyl-5-pyridin-2-ylpyridin-3-yl)benzonitrile;trihydrate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-oxidanylidene-1-phenyl-5-pyridin-2-yl-pyridin-3-yl)benzenecarbonitrile;trihydrate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-keto-1-phenyl-5-(2-pyridyl)-3-pyridyl]benzonitrile;trihydrate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/4C23H15N3O.3H2O/c4*24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19;;;/h4*1-14,16H;3*1H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PDWMJDKMSASBNE-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1450.51774249 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C92H66N12O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1451.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC=CC=N4.C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC=CC=N4.C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC=CC=N4.C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC=CC=N4.O.O.O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC=CC=N4.C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC=CC=N4.C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC=CC=N4.C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC=CC=N4.O.O.O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 231 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1450.51774249 111 0 0 0 0 0 0 0 7 -1